Vibrational Frequencies calculated at CCD/daug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3631 |
3631 |
29.16 |
|
|
|
| 2 |
A' |
3493 |
3493 |
0.31 |
|
|
|
| 3 |
A' |
2931 |
2931 |
113.67 |
|
|
|
| 4 |
A' |
1713 |
1713 |
31.02 |
|
|
|
| 5 |
A' |
1439 |
1439 |
27.71 |
|
|
|
| 6 |
A' |
1405 |
1405 |
16.16 |
|
|
|
| 7 |
A' |
1079 |
1079 |
16.24 |
|
|
|
| 8 |
A" |
1149 |
1149 |
10.44 |
|
|
|
| 9 |
A" |
799 |
799 |
155.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8819.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8819.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.